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Articles, 2 registres trobats
Articles 2 registres trobats  
1.
24 p, 1.7 MB Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Lihi, Norbert (University of Debrecen) ; Czine, Tamás (University of Debrecen. Department of Inorganic and Analytical Chemistry) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Lledós, Agustí (Universitat Autònoma de Barcelona. Departament de Química) ; Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
Time dependent density functional theory calculations are completed for five Ni(II) complexes formed by polydentate peptides to predict the electronic absorption spectrum. The ligands examined were glycyl-glycyl-glycine (GGG), glycyl-glycyl-glycyl-glycine (GGGG), glycyl-glycyl-histidine (GGH), glycyl-glycyl-cysteine (GGC), and triethylenetetramine (trien). [...]
2018 - 10.1002/qua.25655
International Journal of Quantum Chemistry, Vol. 118, Issue 16 (August 2018) , p. e25655  
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2.
11 p, 2.8 MB Quantitative prediction of electronic absorption spectra of copper(II)-bioligand systems : Validation and applications / Sciortino, Giuseppe (Universitat Autònoma de Barcelona. Departament de Química) ; Maréchal, Jean-Didier (Universitat Autònoma de Barcelona. Departament de Química) ; Fábián, István (University of Debrecen. Department of Inorganic and Analytical Chemistry) ; Lihi, Norbert (University of Debrecen. Department of Inorganic and Analytical Chemistry) ; Garribba, Eugenio (Università di Sassari. Dipartimento di Chimica e Farmacia)
The visible region of the electronic absorption spectra of Cu(II) complexes was studied by time-dependent density functional theory (TD-DFT). The performance of twelve functionals in the prediction of absorption maxima (λmax) was tested on eleven compounds with different geometry, donors and charge. [...]
2020 - 10.1016/j.jinorgbio.2019.110953
Journal of Inorganic Biochemistry, Vol. 204 (March 2020) , art. 110953  
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